N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(ethylamino)pyridine-3-carboxamide

• ChemBase ID: 735497
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NCC)cc1
• Canonical SMILES: CCNc1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H21N3O3/c1-2-19-17-8-7-13(11-21-17)18(22)20-10-9-14-12-23-15-5-3-4-6-16(15)24-14/h3-8,11,14H,2,9-10,12H2,1H3,(H,19,21)(H,20,22)
• InChIKey: GKBGBLXAZQWUBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(ethylamino)pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(ethylamino)pyridine-3-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(ethylamino)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.642019
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5560855
• LogD (pH = 7.4): 1.6865455
• Log P: 1.6885135
• Molar Refractivity: 92.7141 cm^3
• Polarizability: 34.681477 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.42
• LOG S: -4.93
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 4